Add band optional argument to read_qplist_sk

abinit · Dec 4, 2024 · f7f0a2b · f7f0a2b
1 parent e4388d9
commit f7f0a2b
Show file tree

Hide file tree

Showing 2 changed files with 6 additions and 2 deletions.
diff --git a/abipy/abio/robots.py b/abipy/abio/robots.py
@@ -421,6 +421,7 @@ def add_file(self, label, abifile, filter_abifile=None) -> None:
         """
         if is_string(abifile):
             from abipy.abilab import abiopen
+            print(f"{abifile=}")
             abifile = abiopen(abifile)
             if filter_abifile is not None and not filter_abifile(abifile):
                 abifile.close()

diff --git a/abipy/electrons/gw.py b/abipy/electrons/gw.py
@@ -1798,7 +1798,7 @@ def read_allqps(self, ignore_imag=False) -> tuple:
 
         return tuple(qps_spin)
 
-    def read_qplist_sk(self, spin, kpoint, ignore_imag=False) -> QPList:
+    def read_qplist_sk(self, spin, kpoint, band=None, ignore_imag=False) -> QPList:
         """
         Read and return QPList object for the given spin, kpoint.
 
@@ -1808,8 +1808,11 @@ def read_qplist_sk(self, spin, kpoint, ignore_imag=False) -> QPList:
         ikcalc = self.kpt2ikcalc(kpoint)
         bstart, bstop = self.bstart_sk[spin, ikcalc], self.bstop_sk[spin, ikcalc]
 
+        band_list = list(range(bstart, bstop)) if band is None else \
+                    [b for b in range(bstart, bstop) if b != band]
+
         return QPList([self.read_qp(spin, kpoint, band, ignore_imag=ignore_imag)
-                      for band in range(bstart, bstop)])
+                      for band in band_list])
 
     def read_qpenes(self):
         return self._egw[:, :, :]